1-[(3S,4S)-3-hydroxy-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 746548
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: N1(C[C@@H]([C@H](C1)O)N(Cc1ncc[nH]1)C)C(=O)CCCc1sccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1[nH]ccn1)C)C(=O)CCCc1cccs1
• InChI: InChI=1S/C17H24N4O2S/c1-20(12-16-18-7-8-19-16)14-10-21(11-15(14)22)17(23)6-2-4-13-5-3-9-24-13/h3,5,7-9,14-15,22H,2,4,6,10-12H2,1H3,(H,18,19)/t14-,15-/m0/s1
• InChIKey: HDHJUAPUKRDCMW-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (3S*,4S*)-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-1-[4-(2-thienyl)butanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 12.60629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13301961
• LogD (pH = 7.4): 0.96131134
• Log P: 1.0091436
• 摩尔折射率: 93.8043 cm^3
• 极化性: 36.451065 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.14
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7